1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea

C21H21ClFN5O3S — CID 90406567

IUPAC1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)Nc3ccccc3Cl)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H21ClFN5O3S/c1-27-12-20(24-13-27)32(30,31)28-10-16(14-6-8-15(23)9-7-14)19(11-28)26-21(29)25-18-5-3-2-4-17(18)22/h2-9,12-13,16,19H,10-11H2,1H3,(H2,25,26,29)/t16-,19+/m1/s1
InChIKeyVSARHYODXBBZCT-APWZRJJASA-N
MW477.95 g/mol
LogP3.19
Rot. Bonds5

About 1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea

1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea (PubChem CID 90406567) has the molecular formula C21H21ClFN5O3S and a molecular weight of 477.95 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea
PubChem CID90406567
Molecular FormulaC21H21ClFN5O3S
Molecular Weight477.95 g/mol
Exact Mass477.10
IUPAC Name1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)Nc3ccccc3Cl)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H21ClFN5O3S/c1-27-12-20(24-13-27)32(30,31)28-10-16(14-6-8-15(23)9-7-14)19(11-28)26-21(29)25-18-5-3-2-4-17(18)22/h2-9,12-13,16,19H,10-11H2,1H3,(H2,25,26,29)/t16-,19+/m1/s1
InChIKeyVSARHYODXBBZCT-APWZRJJASA-N
XLogP3.19
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea (CID 90406567) is 1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea is Cn1cnc(S(=O)(=O)N2C[C@H](NC(=O)Nc3ccccc3Cl)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea?
The InChIKey is VSARHYODXBBZCT-APWZRJJASA-N. The full InChI is InChI=1S/C21H21ClFN5O3S/c1-27-12-20(24-13-27)32(30,31)28-10-16(14-6-8-15(23)9-7-14)19(11-28)26-21(29)25-18-5-3-2-4-17(18)22/h2-9,12-13,16,19H,10-11H2,1H3,(H2,25,26,29)/t16-,19+/m1/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea?
1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea has a molecular weight of 477.95 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea is sourced from PubChem (CID 90406567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).